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IBS-ZINC04074033

 MMsINC code: MMs01878548
Type: Neutral
Formula: C22H32O6
SMILES:   O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(O)CCC(O)CC1(O)CC3
InChI:   InChI=1/C22H32O6/c1-19-6-3-17-16(4-7-20(25)11-14(23)2-8-22(17,20)27)21(19,26)9-5-15(19)13-10-18(24)28-12-13/h10,14-17,23,25-27H,2-9,11-12H2,1H3/t14-,15+,16+,17+,19+,20-,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.492 g/mol  logS: -2.45133  SlogP: 1.444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205983  Sterimol/B1: 2.48641  Sterimol/B2: 4.27842  Sterimol/B3: 4.83073
  Sterimol/B4: 5.69027  Sterimol/L: 15.4041 
 
 Surface and Volume Properties
  Accessible surface: 549.18  Positive charged surface: 386.451  Negative charged surface: 162.729  Volume: 363.5
  Hydrophobic surface: 317.454  Hydrophilic surface: 231.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.